<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211475</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.63984"
                        y3="-0.90728"
                        z3="-0.00067"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.4957"
                        y3="-2.18645"
                        z3="0.0256"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.65065"
                        y3="1.20668"
                        z3="0.01663"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.69636"
                        y3="0.12828"
                        z3="0.39621"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.4327"
                        y3="-1.19556"
                        z3="-0.33807"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.2328"
                        y3="0.64267"
                        z3="0.02808"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.07424"
                        y3="-1.76663"
                        z3="0.11171"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.02544"
                        y3="-0.74632"
                        z3="0.05262"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.77559"
                        y3="2.35571"
                        z3="1.03947"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.94952"
                        y3="1.74359"
                        z3="-1.39906"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.85134"
                        y3="1.52906"
                        z3="-0.0209"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.34263"
                        y3="-1.21718"
                        z3="0.04361"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.1758"
                        y3="1.08357"
                        z3="-0.03176"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.40304"
                        y3="-0.29629"
                        z3="0.00351"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.81136"
                        y3="-0.05838"
                        z3="-0.03235"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.71356"
                        y3="0.5008"
                        z3="0.18261"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.67245"
                        y3="-0.05343"
                        z3="1.49022"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.40039"
                        y3="-1.00664"
                        z3="-1.44364"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.81633"
                        y3="-2.65849"
                        z3="-0.49253"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.16203"
                        y3="-2.14141"
                        z3="1.15868"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.1658"
                        y3="3.22023"
                        z3="0.75877"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.8092"
                        y3="2.70492"
                        z3="1.12505"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.44811"
                        y3="2.03498"
                        z3="2.03484"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.8655"
                        y3="0.94967"
                        z3="-2.14911"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.95699"
                        y3="2.16381"
                        z3="-1.46542"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.2454"
                        y3="2.53114"
                        z3="-1.68617"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.66565"
                        y3="2.60457"
                        z3="-0.0512"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.56663"
                        y3="-2.28064"
                        z3="0.06906"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.41569"
                        y3="-3.02676"
                        z3="-0.53754"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.42206"
                        y3="-1.80402"
                        z3="-0.13203"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.98903"
                        y3="1.79727"
                        z3="-0.06666"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.62421"
                        y3="-0.79594"
                        z3="-0.02275"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.84632"
                        y3="0.57474"
                        z3="0.85874"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.82819"
                        y3="0.53166"
                        z3="-0.95296"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
               </bondArray>
               <formula concise="C13H19NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.14519999999993</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H19NO/c1-13(2)8-10(14)6-9-7-11(15-3)4-5-12(9)13/h4-5,7,10H,6,8,14H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,15,13,11,7,12,4,8,5,14,6,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,9.3,11.3,12.3/rA:34ONCCCC3CC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s6s7;s3;s3;s6;s8;s11;s1s12s13;s1;s4;s4;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s2;s2;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7355.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000211475.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000211475</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">14 15 5 29 30 4 6 9 10 5 16 17 7 18 8 11 8 19 20 12 21 22 23 24 25 26 13 27 14 28 14 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.3795 1.4471 1.498 1.0147 1.0145 1.5494 1.526 1.5434 1.5433 1.5366 1.1041 1.1092 1.5407 1.1221 1.413 1.4012 1.5013 1.1077 1.1155 1.3989 1.0946 1.0944 1.0959 1.0954 1.0936 1.0947 1.3974 1.0918 1.405 1.0871 1.3989 1.0826 1.0976 1.0937 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">14 5 5 29 4 4 4 6 6 9 3 3 3 5 5 16 2 2 2 4 4 7 3 3 8 5 5 5 8 8 19 6 6 7 3 3 3 21 21 22 3 3 3 24 24 25 6 6 13 8 8 14 11 11 14 1 1 12 1 1 1 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">15 29 30 30 6 9 10 9 10 10 5 16 17 16 17 17 4 7 18 7 18 18 8 11 11 8 19 20 19 20 20 7 12 12 21 22 23 22 23 23 24 25 26 25 26 26 13 27 27 14 28 28 14 31 31 12 13 13 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">117.779 110.9212 111.1537 107.3343 111.5929 107.5287 109.6441 110.2072 108.3853 109.4657 111.5166 109.85 109.9436 110.8727 109.0543 105.4217 109.3964 108.0362 111.7775 109.3356 109.3123 108.9448 122.2268 119.0007 118.7531 112.4857 110.1491 109.2164 110.8046 108.8403 105.0572 122.3367 120.1895 117.4661 111.8984 111.4601 111.0923 107.1102 107.3149 107.7345 111.1677 111.5768 111.4872 107.9147 107.0066 107.4689 122.135 119.5053 118.3597 119.3556 121.5442 119.1001 117.9194 120.1366 121.944 112.7333 125.6233 121.6431 101.8378 110.3429 110.3283 110.9889 111.0084 111.905</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">15 15 14 14 14 29 29 29 30 30 30 6 6 6 9 9 9 10 10 10 4 4 9 9 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 3 3 3 16 16 16 17 17 17 2 2 2 4 4 4 18 18 18 3 3 11 11 3 3 8 8 5 5 19 19 20 20 6 6 7 7 6 6 27 27 8 8 28 28 11 11 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">14 14 15 15 15 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">12 13 32 33 34 4 7 18 4 7 18 5 16 17 5 16 17 5 16 17 8 11 8 11 8 11 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 7 18 2 7 18 2 7 18 8 19 20 8 19 20 8 19 20 7 12 7 12 13 27 13 27 6 12 6 12 6 12 14 28 14 28 14 31 14 31 1 13 1 13 1 12 1 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">-179.6259 0.575 179.6896 61.7833 -62.3881 172.5306 -68.5349 51.3174 53.1936 172.1281 -68.0197 -45.2263 -168.5591 75.8622 -166.196 70.4712 -45.1075 74.8695 -48.4633 -164.042 14.548 -167.0751 133.9436 -47.6796 -106.2853 72.0915 -172.0527 -52.137 68.0237 66.1108 -173.9735 -53.8128 -53.0039 66.9118 -172.9275 -62.441 58.0795 178.2511 59.5921 -179.8874 -59.7158 179.8264 -59.6531 60.5185 -178.0339 63.8401 -55.3392 -55.2846 -173.4107 67.4101 60.3606 -57.7654 -176.9447 -168.3493 67.5019 -47.3919 -49.3763 -173.525 71.5812 70.0302 -54.1185 -169.0124 -1.9204 179.1135 179.6989 0.7328 -179.1301 0.9083 -0.6963 179.342 19.6704 -161.3367 143.4557 -37.5514 -101.5024 77.4905 -0.3031 179.566 -179.3186 0.5504 0.2148 -179.7925 -179.8231 0.1696 179.9995 -0.1923 0.1273 179.9355 -179.9792 0.2384 0.0283 -179.7541</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">201</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8256 NPrTT= 41413 LenC2= 7695 LenP2D= 25787.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 188 RedAO= T EigKep= 4.05D-04 NBF= 188</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 6 out of a maximum of 201</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="96">0.00225 0.00243 0.00314 0.00362 0.00556 0.01064 0.01077 0.01317 0.01600 0.01952 0.02058 0.02061 0.02073 0.02082 0.02105 0.02118 0.02163 0.02881 0.03181 0.04179 0.04706 0.04779 0.05119 0.05243 0.05336 0.05380 0.05414 0.05490 0.05540 0.05936 0.06975 0.08415 0.08454 0.09365 0.09959 0.10155 0.10587 0.12951 0.14106 0.15382 0.15767 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16057 0.16074 0.16115 0.16381 0.16744 0.17641 0.22509 0.22710 0.23474 0.24581 0.25576 0.26953 0.27374 0.27531 0.28025 0.28270 0.28478 0.29964 0.31200 0.31546 0.32032 0.32281 0.32738 0.32864 0.33288 0.33957 0.34150 0.34205 0.34268 0.34328 0.34337 0.34397 0.34416 0.34600 0.34923 0.35242 0.35962 0.39546 0.39638 0.41379 0.44033 0.45204 0.45283 0.45431 0.45644 0.47943 0.51204</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.39898977D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00093877 0.00000126 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000212 0.00000176 0.00000176</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="191">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="191">2.66018 2.76484 2.79675 1.94015 1.93963 2.94293 2.92277 2.94118 2.94886 2.91064 2.09714 2.09415 2.90976 2.11269 2.70134 2.67632 2.88040 2.09438 2.09652 2.66924 2.08786 2.09150 2.08818 2.08781 2.09203 2.08868 2.66673 2.07165 2.66852 2.07060 2.67515 2.06738 2.07893 2.09373 2.09384 2.04651 1.98399 1.98139 1.94451 1.93322 1.87685 1.91717 1.93627 1.90489 1.89495 1.98362 1.89365 1.92239 1.92264 1.87225 1.86583 1.91186 1.90827 1.96546 1.89090 1.89697 1.88888 2.13767 2.08988 2.05508 1.96172 1.93219 1.86763 1.91435 1.92422 1.86059 2.12293 2.09068 2.06943 1.95640 1.91915 1.93523 1.87596 1.88608 1.88872 1.94483 1.92682 1.93676 1.89063 1.87684 1.88591 2.14315 2.08227 2.05777 2.11839 2.10145 2.06334 2.07134 2.09010 2.12174 2.01700 2.17850 2.08767 1.83601 1.94475 1.94528 1.91374 1.91355 1.90923 -3.14079 0.00585 3.13847 1.06600 -1.07220 -3.04028 -0.97065 1.12975 0.99618 3.06581 -1.11697 -0.74874 -2.89386 1.35252 -2.86715 1.27091 -0.76590 1.35689 -0.78824 -2.82504 0.21128 -2.96695 2.29430 -0.88393 -1.90162 1.20334 -3.02675 -0.94112 1.14692 1.13993 -3.05762 -0.96958 -0.95328 1.13235 -3.06279 -1.04419 1.05752 -3.13517 1.07846 -3.10302 -1.01252 -3.09208 -0.99037 1.10012 -3.08527 1.11754 -0.93119 -0.95614 -3.03651 1.19794 1.06861 -1.01176 -3.06050 -2.98507 1.15061 -0.87031 -0.90244 -3.04994 1.21232 1.15147 -0.99603 -3.01695 -0.05170 3.10817 3.12584 0.00252 -3.11647 0.02765 -0.00980 3.13432 0.40787 -2.75179 2.56534 -0.59431 -1.67415 1.44938 0.00622 -3.13666 -3.11765 0.02265 0.00814 -3.13727 -3.13595 0.00183 3.13836 -0.00800 -0.00196 3.13486 3.13726 0.00090 -0.00045 -3.13680</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="191">-0.00010 0.00003 -0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00006 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00006 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00004 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="191">-0.00017 0.00012 -0.00004 0.00001 0.00000 0.00003 0.00004 0.00006 0.00000 0.00005 -0.00004 0.00005 -0.00002 0.00003 0.00003 0.00003 0.00001 0.00000 0.00004 0.00016 0.00002 -0.00003 0.00003 0.00003 -0.00001 0.00000 0.00015 0.00001 0.00021 -0.00008 -0.00009 0.00001 0.00000 -0.00004 -0.00004 0.00010 0.00009 0.00023 0.00012 0.00008 -0.00001 -0.00017 -0.00009 0.00003 0.00016 -0.00002 0.00010 0.00015 0.00006 -0.00006 -0.00024 0.00017 0.00004 -0.00009 -0.00001 -0.00001 -0.00010 0.00001 -0.00005 0.00004 0.00007 -0.00017 0.00007 0.00027 -0.00001 -0.00027 -0.00010 0.00002 0.00008 0.00006 0.00019 -0.00002 -0.00002 -0.00014 -0.00007 -0.00007 0.00015 0.00017 -0.00007 -0.00009 -0.00010 -0.00001 -0.00003 0.00004 -0.00012 0.00019 -0.00007 -0.00002 0.00011 -0.00008 0.00012 -0.00022 0.00010 0.00008 0.00001 0.00001 -0.00011 -0.00011 0.00011 -0.00007 -0.00004 0.00012 0.00020 0.00004 -0.00133 -0.00122 -0.00138 -0.00184 -0.00173 -0.00189 0.00022 0.00009 0.00024 0.00029 0.00016 0.00031 0.00020 0.00007 0.00022 -0.00023 -0.00010 -0.00025 -0.00012 -0.00009 0.00005 0.00024 0.00038 0.00040 0.00021 0.00034 0.00036 0.00012 0.00026 0.00027 -0.00009 -0.00012 -0.00004 -0.00008 -0.00011 -0.00003 -0.00007 -0.00010 -0.00002 0.00003 -0.00011 0.00001 0.00018 0.00004 0.00017 -0.00011 -0.00025 -0.00012 -0.00032 -0.00059 -0.00023 -0.00010 -0.00037 -0.00001 -0.00016 -0.00044 -0.00007 0.00013 0.00005 0.00000 -0.00008 -0.00007 -0.00010 0.00006 0.00003 0.00005 0.00013 0.00008 0.00016 -0.00009 -0.00001 0.00004 -0.00002 -0.00003 -0.00009 0.00000 0.00003 0.00003 0.00006 0.00004 0.00002 0.00010 0.00008 -0.00006 -0.00004 -0.00010 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="191">-0.00009 0.00000 -0.00020 -0.00014 -0.00010 0.00007 -0.00001 -0.00013 -0.00016 -0.00009 0.00009 0.00004 0.00008 0.00000 -0.00003 -0.00008 -0.00013 0.00005 -0.00004 -0.00019 0.00005 0.00004 0.00003 0.00002 0.00004 0.00005 -0.00007 -0.00001 0.00000 0.00002 0.00007 -0.00001 0.00005 0.00000 -0.00001 0.00037 0.00042 0.00010 0.00025 0.00018 0.00002 0.00005 -0.00030 0.00001 0.00002 0.00006 -0.00015 -0.00007 0.00010 -0.00001 0.00007 -0.00012 0.00026 0.00016 -0.00006 -0.00009 -0.00017 0.00006 -0.00014 0.00011 0.00007 0.00000 -0.00013 -0.00005 0.00024 -0.00014 -0.00017 0.00002 0.00014 -0.00002 -0.00001 -0.00007 0.00002 0.00000 0.00008 -0.00004 -0.00004 0.00010 0.00003 -0.00002 -0.00004 -0.00015 0.00006 0.00009 -0.00001 0.00007 -0.00006 0.00010 -0.00007 -0.00003 -0.00017 0.00023 -0.00006 -0.00001 -0.00013 -0.00014 0.00008 0.00008 0.00013 -0.00002 -0.00041 0.00027 0.00026 0.00029 -0.00213 -0.00213 -0.00205 -0.00296 -0.00295 -0.00288 0.00078 0.00072 0.00076 0.00102 0.00096 0.00100 0.00095 0.00089 0.00093 -0.00079 0.00000 -0.00083 -0.00004 -0.00098 -0.00019 -0.00091 -0.00091 -0.00086 -0.00098 -0.00097 -0.00092 -0.00083 -0.00082 -0.00077 0.00054 0.00053 0.00052 0.00081 0.00080 0.00078 0.00047 0.00046 0.00045 -0.00010 -0.00031 -0.00003 -0.00017 -0.00038 -0.00010 -0.00004 -0.00025 0.00003 -0.00042 -0.00041 -0.00017 -0.00045 -0.00044 -0.00020 -0.00068 -0.00067 -0.00043 0.00020 0.00050 -0.00057 -0.00026 -0.00047 -0.00039 0.00028 0.00036 0.00044 0.00014 0.00046 0.00016 0.00040 0.00010 0.00007 0.00002 0.00036 0.00031 -0.00009 0.00010 -0.00017 0.00002 -0.00024 0.00013 -0.00019 0.00018 0.00028 -0.00012 0.00009 -0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="191">-0.00026 0.00012 -0.00025 -0.00013 -0.00010 0.00010 0.00004 -0.00007 -0.00016 -0.00004 0.00005 0.00010 0.00006 0.00002 0.00000 -0.00005 -0.00012 0.00005 0.00000 -0.00003 0.00008 0.00001 0.00006 0.00005 0.00003 0.00005 0.00008 0.00000 0.00021 -0.00005 -0.00002 0.00000 0.00005 -0.00004 -0.00004 0.00047 0.00052 0.00033 0.00039 0.00027 0.00001 -0.00012 -0.00039 0.00005 0.00018 0.00004 -0.00005 0.00008 0.00016 -0.00007 -0.00017 0.00006 0.00029 0.00007 -0.00007 -0.00010 -0.00026 0.00008 -0.00019 0.00015 0.00015 -0.00017 -0.00006 0.00022 0.00023 -0.00041 -0.00026 0.00004 0.00022 0.00005 0.00018 -0.00009 0.00000 -0.00014 0.00001 -0.00011 0.00011 0.00027 -0.00003 -0.00011 -0.00014 -0.00016 0.00003 0.00013 -0.00013 0.00025 -0.00012 0.00008 0.00003 -0.00011 -0.00005 0.00001 0.00003 0.00006 -0.00012 -0.00012 -0.00004 -0.00003 0.00024 -0.00008 -0.00045 0.00039 0.00046 0.00033 -0.00347 -0.00335 -0.00344 -0.00480 -0.00468 -0.00476 0.00100 0.00081 0.00100 0.00131 0.00111 0.00131 0.00115 0.00096 0.00115 -0.00102 -0.00010 -0.00108 -0.00016 -0.00107 -0.00014 -0.00067 -0.00053 -0.00046 -0.00077 -0.00063 -0.00056 -0.00071 -0.00056 -0.00050 0.00045 0.00041 0.00048 0.00073 0.00069 0.00076 0.00040 0.00035 0.00042 -0.00007 -0.00042 -0.00001 0.00001 -0.00034 0.00007 -0.00015 -0.00049 -0.00009 -0.00074 -0.00101 -0.00040 -0.00054 -0.00081 -0.00020 -0.00084 -0.00111 -0.00050 0.00033 0.00056 -0.00057 -0.00034 -0.00054 -0.00049 0.00034 0.00039 0.00050 0.00027 0.00055 0.00032 0.00031 0.00009 0.00011 0.00000 0.00033 0.00022 -0.00009 0.00013 -0.00014 0.00008 -0.00020 0.00015 -0.00009 0.00026 0.00022 -0.00016 0.00000 -0.00038</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="191">2.65992 2.76496 2.79651 1.94003 1.93953 2.94303 2.92281 2.94111 2.94870 2.91060 2.09719 2.09425 2.90983 2.11272 2.70134 2.67627 2.88028 2.09443 2.09652 2.66921 2.08794 2.09151 2.08824 2.08786 2.09205 2.08873 2.66680 2.07164 2.66873 2.07054 2.67513 2.06738 2.07898 2.09370 2.09380 2.04699 1.98451 1.98172 1.94490 1.93348 1.87686 1.91705 1.93588 1.90494 1.89513 1.98366 1.89360 1.92247 1.92280 1.87218 1.86566 1.91191 1.90857 1.96553 1.89082 1.89687 1.88861 2.13775 2.08969 2.05523 1.96187 1.93202 1.86757 1.91457 1.92445 1.86018 2.12268 2.09072 2.06965 1.95645 1.91932 1.93514 1.87595 1.88594 1.88873 1.94472 1.92693 1.93703 1.89060 1.87673 1.88577 2.14299 2.08230 2.05790 2.11826 2.10171 2.06322 2.07142 2.09013 2.12162 2.01696 2.17852 2.08770 1.83608 1.94462 1.94515 1.91370 1.91351 1.90946 -3.14087 0.00540 3.13886 1.06646 -1.07187 -3.04375 -0.97401 1.12632 0.99138 3.06113 -1.12173 -0.74773 -2.89305 1.35352 -2.86584 1.27202 -0.76459 1.35804 -0.78728 -2.82390 0.21027 -2.96704 2.29322 -0.88409 -1.90268 1.20319 -3.02742 -0.94164 1.14646 1.13916 -3.05825 -0.97014 -0.95399 1.13179 -3.06329 -1.04375 1.05792 -3.13470 1.07918 -3.10233 -1.01177 -3.09169 -0.99002 1.10055 -3.08534 1.11713 -0.93121 -0.95613 -3.03685 1.19801 1.06846 -1.01225 -3.06058 -2.98581 1.14960 -0.87071 -0.90299 -3.05076 1.21212 1.15063 -0.99714 -3.01745 -0.05137 3.10872 3.12527 0.00218 -3.11701 0.02716 -0.00947 3.13471 0.40836 -2.75151 2.56589 -0.59398 -1.67384 1.44947 0.00633 -3.13667 -3.11732 0.02286 0.00805 -3.13714 -3.13609 0.00190 3.13817 -0.00785 -0.00205 3.13512 3.13748 0.00074 -0.00045 -3.13718</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000098 0.000016 0.005822 0.000939</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.848997e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">14 15 5 29 30 4 6 9 10 5 16 17 7 18 8 11 8 19 20 12 21 22 23 24 25 26 13 27 14 28 14 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4077 1.4631 1.48 1.0267 1.0264 1.5573 1.5467 1.5564 1.5605 1.5402 1.1098 1.1082 1.5398 1.118 1.4295 1.4162 1.5242 1.1083 1.1094 1.4125 1.1049 1.1068 1.105 1.1048 1.1071 1.1053 1.4112 1.0963 1.4121 1.0957 1.4156 1.094 1.1001 1.108 1.108</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">14 5 5 29 4 4 4 6 6 9 3 3 3 5 5 16 2 2 2 4 4 7 3 3 8 5 5 5 8 8 19 6 6 7 3 3 3 21 21 22 3 3 3 24 24 25 6 6 13 8 8 14 11 11 14 1 1 12 1 1 1 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">15 29 30 30 6 9 10 9 10 10 5 16 17 16 17 17 4 7 18 7 18 18 8 11 11 8 19 20 19 20 20 7 12 12 21 22 23 22 23 23 24 25 26 25 26 26 13 27 27 14 28 28 14 31 31 12 13 13 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">117.2567 113.6741 113.5253 111.4122 110.7651 107.5357 109.846 110.94 109.1423 108.5727 113.6529 108.4984 110.1451 110.1592 107.2718 106.9042 109.5414 109.3361 112.6125 108.3403 108.6883 108.2247 122.4794 119.7413 117.7474 112.3981 110.7064 107.0073 109.6842 110.2498 106.604 121.6351 119.7873 118.5695 112.0937 109.9589 110.8807 107.4844 108.0642 108.2158 111.4304 110.3987 110.9683 108.3251 107.535 108.0546 122.7932 119.3053 117.9013 121.375 120.4044 118.2206 118.6791 119.754 121.5665 115.5658 124.8189 119.6147 105.1957 111.4259 111.4561 109.649 109.6381 109.3906</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="91">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">15 15 14 14 14 29 29 29 30 30 30 6 6 6 9 9 9 10 10 10 4 4 9 9 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 3 3 3 16 16 16 17 17 17 2 2 2 4 4 4 18 18 18 3 3 11 11 3 3 8 8 5 5 19 19 20 20 6 6 7 7 6 6 27 27 8 8 28 28 11 11 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">14 14 15 15 15 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">12 13 32 33 34 4 7 18 4 7 18 5 16 17 5 16 17 5 16 17 8 11 8 11 8 11 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 7 18 2 7 18 2 7 18 8 19 20 8 19 20 8 19 20 7 12 7 12 13 27 13 27 6 12 6 12 6 12 14 28 14 28 14 31 14 31 1 13 1 13 1 12 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">-179.9542 0.3351 179.821 61.0772 -61.4324 -174.1953 -55.6144 64.7301 57.0768 175.6577 -63.9977 -42.8995 -165.806 77.4936 -164.2758 72.8177 -43.8827 77.7438 -45.1626 -161.8631 12.1057 -169.9936 131.4536 -50.6457 -108.9547 68.946 -173.4201 -53.9221 65.7138 65.313 -175.189 -55.5531 -54.6189 64.879 -175.485 -59.8279 60.5912 -179.6322 61.791 -177.79 -58.0134 -177.1632 -56.7442 63.0325 -176.7729 64.0305 -53.3534 -54.7826 -173.9793 68.6368 61.227 -57.9696 -175.3536 -171.0322 65.9251 -49.8651 -51.7062 -174.7489 69.4608 65.9745 -57.0682 -172.8584 -2.9621 178.0849 179.0975 0.1445 -178.5608 1.5843 -0.5618 179.5833 23.3689 -157.6657 146.9834 -34.0512 -95.922 83.0434 0.3567 -179.7175 -178.6284 1.2975 0.4663 -179.7523 -179.6768 0.1046 179.815 -0.4582 -0.1124 179.6144 179.7517 0.0518 -0.0256</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.639836"
                                 y3="-0.907284"
                                 z3="-0.000667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.495702"
                                 y3="-2.186453"
                                 z3="0.025601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.650651"
                                 y3="1.206683"
                                 z3="0.01663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.696355"
                                 y3="0.128275"
                                 z3="0.396212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.432701"
                                 y3="-1.195565"
                                 z3="-0.338074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.232798"
                                 y3="0.642669"
                                 z3="0.028076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.074239"
                                 y3="-1.766628"
                                 z3="0.111707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.025439"
                                 y3="-0.746318"
                                 z3="0.052619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.775594"
                                 y3="2.355711"
                                 z3="1.039468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.949521"
                                 y3="1.743589"
                                 z3="-1.399057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.851339"
                                 y3="1.529059"
                                 z3="-0.020898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.342634"
                                 y3="-1.217179"
                                 z3="0.043614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.175798"
                                 y3="1.083565"
                                 z3="-0.031755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.40304"
                                 y3="-0.296288"
                                 z3="0.00351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.811357"
                                 y3="-0.058375"
                                 z3="-0.03235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.713562"
                                 y3="0.500796"
                                 z3="0.182608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.67245"
                                 y3="-0.05343"
                                 z3="1.490216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.400394"
                                 y3="-1.006644"
                                 z3="-1.443636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.816333"
                                 y3="-2.658493"
                                 z3="-0.492527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.162027"
                                 y3="-2.141414"
                                 z3="1.158683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.165796"
                                 y3="3.220232"
                                 z3="0.758766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.809199"
                                 y3="2.704922"
                                 z3="1.125052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.448114"
                                 y3="2.034978"
                                 z3="2.034845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.865498"
                                 y3="0.949666"
                                 z3="-2.149105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.956991"
                                 y3="2.163807"
                                 z3="-1.465421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.245397"
                                 y3="2.531135"
                                 z3="-1.686166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.665648"
                                 y3="2.604571"
                                 z3="-0.051201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.566627"
                                 y3="-2.280642"
                                 z3="0.069055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.415685"
                                 y3="-3.026763"
                                 z3="-0.537542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.422062"
                                 y3="-1.804016"
                                 z3="-0.13203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.98903"
                                 y3="1.797274"
                                 z3="-0.066663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.624208"
                                 y3="-0.795935"
                                 z3="-0.022748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.846321"
                                 y3="0.574742"
                                 z3="0.858738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.828193"
                                 y3="0.531655"
                                 z3="-0.952958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                        </bondArray>
                        <formula concise="C13H19NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.14519999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H19NO/c1-13(2)8-10(14)6-9-7-11(15-3)4-5-12(9)13/h4-5,7,10H,6,8,14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,15,13,11,7,12,4,8,5,14,6,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,9.3,11.3,12.3/rA:34ONCCCC3CC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s6s7;s3;s3;s6;s8;s11;s1s12s13;s1;s4;s4;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s2;s2;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 7.249336 0.000000 5.697228 3.862339 0.000000 6.432512 2.476747 1.549369 0.000000 6.088732 1.498029 2.551120 1.536633 0.000000 4.171388 4.318620 1.525959 2.543470 2.890111 0.000000 4.793079 2.459095 3.030160 2.510550 1.540725 2.553376 0.000000 3.618372 3.804360 2.573866 2.879433 2.529213 1.413002 1.501271 0.000000 6.407488 4.961648 1.543397 2.494604 3.865355 2.517468 4.283260 3.720239 0.000000 6.342203 4.457079 1.543296 2.527843 3.161926 2.489151 3.920478 3.493919 2.520188 0.000000 3.702957 5.718737 2.522952 3.836966 4.278913 1.401228 3.819291 2.421746 2.951018 3.128923 0.000000 2.318433 4.934502 3.851700 4.271768 3.794642 2.437470 2.479477 1.398854 4.845680 4.656794 2.790583 0.000000 2.471407 6.546924 3.828735 4.983333 5.150391 2.449348 4.325150 2.824825 4.287117 4.395839 1.397417 2.448115 0.000000 1.379492 6.194221 4.323367 5.132085 4.930494 2.798193 3.776913 2.420315 5.056411 5.007303 2.395885 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:string"
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                            dictRef="x:label"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9439</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-75.6698 -88.5424 -94.5296</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.7920 4.9633 3.9257</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.5775 -2.2951 -8.2823 4.7920 4.9633 3.9257</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">63.0467 -20.0428 5.6994 4.7146 11.2943 -18.9400 6.9278 -6.1473 -11.2849 -15.4837</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2895.4154 -1183.6163 -305.3513 69.0511 58.2685 24.5533 24.2880 -10.0144 -0.9354 -786.1822 -652.6510 -269.9969 51.9352 37.4837 -2.7841</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 z3="-0.012029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.537289"
                                 y3="-2.173099"
                                 z3="-0.026988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-1.669272"
                                 y3="1.223609"
                                 z3="0.016949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.718707"
                                 y3="0.123204"
                                 z3="0.353212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.449066"
                                 y3="-1.22225"
                                 z3="-0.346356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-0.236973"
                                 y3="0.640324"
                                 z3="0.03863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.113394"
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                                 z3="0.177256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-1.824184"
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                                 z3="1.071913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
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                                 y3="-0.347466"
                                 z3="0.001203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a15"
                                 x3="4.87817"
                                 y3="-0.061318"
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                           <atom elementType="H"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 z3="-1.444612">
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                                 x3="-0.833749"
                                 y3="-2.704229"
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                           </atom>
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                                 id="a20"
                                 x3="-1.277076"
                                 y3="-2.076268"
                                 z3="1.234207">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="0.836438">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a22"
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                                 y3="2.703446"
                                 z3="1.103064">
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                                 id="a23"
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                                 y3="1.997785"
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                                 z3="-2.179157">
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                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-2.965612"
                                 y3="2.276517"
                                 z3="-1.423803">
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                                 y3="2.596782"
                                 z3="-1.657364">
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                                 x3="0.710523"
                                 y3="2.594179"
                                 z3="-0.07152">
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                              </property>
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                                 x3="1.557431"
                                 y3="-2.312983"
                                 z3="0.087582">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-3.374033"
                                 y3="-3.121631"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a30"
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                                 y3="-1.830558"
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                              </property>
                           </atom>
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                                 id="a31"
                                 x3="3.034323"
                                 y3="1.765704"
                                 z3="-0.094721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.752481"
                                 y3="-0.729034"
                                 z3="-0.068249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.919351"
                                 y3="0.60967"
                                 z3="0.8100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.876745"
                                 y3="0.546936"
                                 z3="-0.996841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                        </bondArray>
                        <formula concise="C13H19NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.14519999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H19NO/c1-13(2)8-10(14)6-9-7-11(15-3)4-5-12(9)13/h4-5,7,10H,6,8,14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,15,13,11,7,12,4,8,5,14,6,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,9.3,11.3,12.3/rA:34ONCCCC3CC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s6s7;s3;s3;s6;s8;s11;s1s12s13;s1;s4;s4;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s2;s2;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 7.356827 0.000000 5.808300 3.876731 0.000000 6.534794 2.467313 1.557331 0.000000 6.181210 1.479979 2.592739 1.540242 0.000000 4.262027 4.337250 1.546665 2.554482 2.917319 0.000000 4.905225 2.463808 3.060266 2.497157 1.539781 2.579232 0.000000 3.704032 3.826150 2.609623 2.890872 2.546144 1.429486 1.524244 0.000000 6.543439 4.966652 1.556408 2.511631 3.900741 2.556409 4.293697 3.758730 0.000000 6.464313 4.504655 1.560467 2.551545 3.253140 2.531815 4.017896 3.573305 2.530731 0.000000 3.757708 5.750377 2.563443 3.873898 4.317367 1.416248 3.853621 2.436043 3.037920 3.163179 0.000000 2.385670 4.976696 3.895402 4.300171 3.820594 2.458604 2.525412 1.412500 4.901365 4.732703 2.790696 0.000000 2.502269 6.588575 3.884012 5.030727 5.191701 2.482347 4.370490 2.847199 4.386197 4.449726 1.411171 2.444136 0.000000 1.407706 6.254443 4.403791 5.196761 4.983483 2.858069 3.840246 2.462963 5.165861 5.102002 2.431628 1.412120 1.415630 0.000000 1.463091 8.676490 6.672909 7.610933 7.423755 5.164198 6.238531 4.912475 7.216459 7.213187 4.298908 3.721409 2.889400 2.451280 0.000000 7.583272 2.683313 2.180256 1.109757 2.186790 3.491539 3.470525 3.952851 2.836188 2.652040 4.713816 5.365092 5.962172 6.228842 8.623378 0.000000 6.670294 2.689640 2.200468 1.108177 2.148012 2.951116 2.675006 3.147856 2.618644 3.497702 4.208163 4.466308 5.282025 5.381844 7.760131 1.781798 0.000000 6.230222 2.170856 2.778470 2.173880 1.117989 3.077556 2.167390 2.827910 4.260362 2.884313 4.347658 3.994573 5.203484 5.051449 7.418108 2.570149 3.071986 0.000000 4.890427 2.776393 4.034246 3.474099 2.192268 3.421772 1.108297 2.165569 5.355169 4.771338 4.562445 2.665204 4.842466 4.054609 6.300802 4.340548 3.719213 2.491937 0.000000 5.269154 2.590087 3.539028 2.773469 2.145015 3.145010 1.109432 2.173649 4.470233 4.748360 4.371796 2.997520 4.853616 4.284945 6.606805 3.737985 2.487360 3.064371 1.778169 0.000000 6.505810 5.955541 2.221860 3.497552 4.777788 2.876393 5.058424 4.245753 1.104850 2.752882 2.828866 5.201711 4.139482 5.172282 6.966870 3.801032 3.694876 4.979558 6.069236 5.324990 0.000000 7.618637 5.049389 2.196215 2.691535 4.206344 3.514073 4.906620 4.631343 1.106776 2.806163 4.097076 5.871140 5.469788 6.230694 8.314650 2.572805 2.798214 4.559441 5.964673 5.041453 1.783376 0.000000 6.386990 5.078262 2.206685 2.804249 4.131035 2.780381 4.253516 3.752815 1.105016 3.505433 3.252013 4.790921 4.421309 5.076421 7.083236 3.313193 2.466142 4.721018 5.349622 4.169764 1.788547 1.791823 0.000000 6.350112 4.194273 2.217094 2.811290 2.959769 2.807024 3.760539 3.477403 3.509437 1.104820 3.552183 4.563350 4.641119 5.064275 7.193569 2.946780 3.877378 2.247518 4.294768 4.664259 3.798053 3.804479 4.380679 0.000000 7.553752 4.698615 2.205648 2.802767 3.697172 3.501616 4.739346 4.519769 2.745542 1.107054 4.159039 5.759452 5.495547 6.179606 8.295859 2.447175 3.713146 3.374592 5.519493 5.372422 3.027476 2.564281 3.789516 1.793126 0.000000 6.297196 5.548113 2.211589 3.522544 4.220820 2.769420 4.748288 3.982991 2.805668 1.105284 2.867763 4.924496 4.094336 4.984640 6.838553 3.699619 4.361475 3.813549 5.468902 5.495624 2.573860 3.220511 3.799226 1.782725 1.790438 0.000000 4.647711 6.385359 2.747673 4.248027 4.962223 2.174265 4.747094 3.433504 2.790742 3.079702 1.096267 3.886834 2.154313 3.415548 4.941756 4.907201 4.609998 4.943286 5.526891 5.241044 2.203767 3.774599 3.176347 3.705940 3.929828 2.498057 0.000000 2.555931 5.097927 4.787910 4.928582 4.174928 3.456053 2.724673 2.182273 5.849496 5.623670 3.886230 1.095713 3.426219 2.158237 4.015266 5.985875 5.027448 4.381757 2.465662 3.066791 6.235887 6.770691 5.674616 5.329249 6.618589 5.904451 4.982248 0.000000 7.425639 1.026685 4.684909 3.391521 2.112973 4.916541 2.687363 4.157033 5.877281 5.236553 6.298190 5.105138 6.977421 6.457743 8.806972 3.669577 3.614744 2.552029 2.574393 2.847767 6.828642 6.032660 5.967570 4.761255 5.512463 6.241983 7.032208 5.019560 0.000000 8.238535 1.026408 4.154711 2.700196 2.111049 4.911822 3.388382 4.627770 5.136166 4.565849 6.310865 5.859862 7.277687 7.077451 9.516212 2.474988 3.018013 2.545472 3.740340 3.544387 6.134821 5.002841 5.364910 4.285423 4.519491 5.660921 6.816039 6.057870 1.696180 0.000000 2.801043 7.661908 4.736047 5.999651 6.249700 3.462028 5.464431 3.940954 5.031522 5.160238 2.172695 3.446745 1.094009 2.195980 2.595834 6.879244 6.244758 6.216113 5.917570 5.925787 4.570763 6.101985 5.078259 5.415641 6.166573 4.607432 2.467176 4.341673 8.064550 8.323417 0.000000 2.048098 9.401428 7.674795 8.524375 8.221069 6.144926 6.950406 5.735749 8.260256 8.228648 5.365323 4.433670 3.962972 3.330429 1.100122 9.558678 8.644013 8.220046 6.882616 7.275032 8.047301 9.358815 8.084569 8.143005 9.320730 7.886462 6.038633 4.486828 9.440217 10.283615 3.689552 0.000000 2.133664 8.941985 6.664518 7.667153 7.680277 5.213792 6.520118 5.141566 6.971254 7.323630 4.225552 4.088582 2.874334 2.773824 1.107956 8.676328 7.708272 7.783634 6.743193 6.766824 6.651758 8.076000 6.736307 7.468061 8.363068 6.908202 4.735989 4.512903 9.172204 9.762607 2.389197 1.804869 0.000000 2.134083 8.895795 6.658528 7.726130 7.564434 5.218336 6.533128 5.146462 7.242923 6.963946 4.225986 4.091215 2.875310 2.776839 1.108015 8.669471 8.015151 7.408228 6.601038 7.051828 6.886230 8.315635 7.270498 6.907409 8.042159 6.465572 4.733375 4.513641 9.050351 9.670246 2.386155 1.804797 1.808431 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0624561 0.3650484 0.2919107</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 185 185 185 185 185 MxSgAt= 34 MxSgA2= 34.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8256 NPrTT= 41413 LenC2= 7679 LenP2D= 25678.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 188 RedAO= T EigKep= 4.28D-04 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 185 185 185 185 185 MxSgAt= 34 MxSgA2= 34.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-635.561675197617</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.659291188184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097615990567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.863114610259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.203823422075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.865494055707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002379445448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.883722112133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018228056426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.884459219879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000737107747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.884473327816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014107937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.884480725884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007398068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.884489349998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008624114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.884489438226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.884489588858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000150632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.884489680227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.884489690478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.884489690637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.884489690659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.884489690667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-635.884489691</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.331973899143e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.518483298784e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.230035054509e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=161326707.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      126906 IEndB=      126906 NGot=   939524096 MDV=   781572930</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572930 LenY=   781537145</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  17766 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.83901946e-02 5.28563768e-01 -5.47150637e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009251768 -0.008791690 0.000133093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009023250 0.008841666 -0.000001478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007426197 0.003266966 0.002704822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004189493 -0.004091910 0.001717529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006363190 -0.009828254 0.006899479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005754501 0.001639753 0.001623105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008955271 -0.005508431 0.003586647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002188383 -0.007265763 -0.002106384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001286642 0.001721175 0.000984384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000053875 0.000860790 -0.003290527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000137328 0.007012251 -0.000527818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002124461 0.009774324 -0.000543477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001846769 0.003245566 -0.000257306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002145962 -0.013107985 0.000769241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002441502 -0.013357842 0.000268528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002336330 0.002011595 -0.003476957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001958505 -0.002730428 -0.000886047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000721952 0.000344774 0.003929938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001079304 0.000552851 -0.001362511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004825974 0.002239372 -0.003576068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003095308 0.005702642 -0.001758984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008048980 0.001539898 -0.000911318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001667248 -0.002741592 0.005400172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000429636 -0.004130141 -0.004323987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008454502 0.003114734 0.000792872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005136717 0.004833803 -0.001018472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000064750 0.002285147 -0.000060718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001568350 -0.004457793 -0.000259842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004076071 -0.014220836 -0.004407658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013315826 0.007466933 0.000949772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006134401 0.004684715 -0.000311061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006859733 0.004742360 -0.000217389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003407451 0.007281800 0.005199251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003407412 0.007069549 -0.005660833</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.014220836</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005062054</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-635.891987917994</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.892010001055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022083060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.892009409282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000591772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.892010405867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000996584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.892010411042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.892010412270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.892010412396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.892010412417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.892010412405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-635.892010412</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.325744602420e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.497188668889e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.219764642948e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=161326707.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      126906 IEndB=      126906 NGot=   939524096 MDV=   781572930</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572930 LenY=   781537145</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  17766 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="188">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188</array>
                     <array dataType="xsd:string" dictRef="x:label" size="188">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.325744602419D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1336.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T16:52:00.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.262678 -0.571100 0.195270 -0.496593 -0.133411 0.321968 -0.583229 0.326333 -0.762837 -0.760999 -0.391004 -0.569061 -0.445729 0.330026 -0.538922 0.190875 0.228729 0.211995 0.211453 0.249983 0.208661 0.216281 0.231159 0.225968 0.215552 0.224045 0.225820 0.266318 0.251902 0.255068 0.244924 0.241927 0.221114 0.220195</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="188">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="188">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="188">1.13233 0.85936 0.94516 0.90129 0.95449 1.15885 1.31536 0.15093 0.36849 0.48291 1.15933 0.83109 0.83086 0.81102 0.92108 0.92810 1.22031 0.16966 0.16640 0.56371 1.17437 0.81389 0.72073 0.54948 0.85232 0.86199 0.85294 0.05909 -0.01480 -0.03889 1.17431 0.81410 0.72260 0.64863 0.88302 0.86694 0.90816 0.19099 0.07291 0.18702 1.17437 0.81413 0.72840 0.55667 0.82449 0.84453 0.91031 0.02457 0.04182 0.18298 1.17436 0.81380 0.74595 0.46331 0.90006 0.90436 0.78471 -0.08351 -0.25985 0.21768 1.17425 0.81410 0.72282 0.66473 0.87270 0.88845 0.92116 0.12541 0.18092 0.22597 1.17440 0.81382 0.75209 0.44476 0.91285 0.90672 0.75853 -0.12650 -0.16668 0.20843 1.17428 0.81423 0.72555 0.71183 0.91720 0.88757 0.89296 0.22124 0.19378 0.19999 1.17429 0.81423 0.72563 0.70788 0.91469 0.90946 0.87113 0.22586 0.24096 0.15632 1.17436 0.81395 0.74885 0.56096 0.91748 0.93808 0.76354 0.04955 0.18785 0.25221 1.17430 0.81398 0.74317 0.58638 0.91257 0.93190 0.79842 0.11293 0.23511 0.26008 1.17430 0.81408 0.74211 0.55154 0.93214 0.90242 0.80718 0.11731 0.08304 0.29300 1.17447 0.81398 0.77466 0.32530 0.78888 0.93154 0.80998 -0.06757 -0.07485 0.20193 1.17435 0.81432 0.74807 0.68480 0.78786 0.88473 0.96233 0.12384 0.16684 0.18890 0.51457 0.30080 0.51154 0.26383 0.51745 0.27329 0.51452 0.27612 0.50743 0.24795 0.51350 0.27964 0.51115 0.27871 0.51078 0.26241 0.51232 0.26405 0.51170 0.27965 0.51245 0.26749 0.51830 0.25800 0.51285 0.22984 0.50350 0.23434 0.50342 0.23696 0.51628 0.24587 0.51333 0.24424 0.51193 0.26911 0.51197 0.26989</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.269190 -0.601562 0.168884 -0.468685 -0.102285 0.339117 -0.590495 0.321592 -0.738607 -0.740440 -0.406833 -0.568831 -0.417110 0.321681 -0.536016 0.184625 0.224623 0.209256 0.209362 0.244613 0.206853 0.210146 0.226810 0.223638 0.208651 0.220055 0.223692 0.257311 0.262160 0.259629 0.237844 0.242424 0.218955 0.218135</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.32116589e-02 4.60717524e-01 -4.96636465e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1607 1.1710 -1.2623</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7293</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.0956 -87.2404 -95.2372</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.2084 4.3579 3.0303</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.0955 -1.0493 -9.0462 6.2084 4.3579 3.0303</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">70.8911 -24.7422 6.4045 -1.4603 13.6433 -20.5121 6.6019 -5.2275 -8.6857 -13.1254</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2959.5073 -1179.7523 -309.0984 92.2589 64.2137 55.8467 19.1056 -7.9840 0.3515 -799.2404 -676.0660 -277.4590 46.7738 30.6737 -0.5023</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-635.8920104</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.04E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.49E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.5057516,-0.7801419,-6.7256097,4.6157917,3.239964,2.252991</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H19N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0632117 0.4607175 -0.4966365</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.71707049"
                        y3="-0.9495973"
                        z3="-0.01202946">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000120553 0.000068866 0.000020155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000027600 -0.000022799 -0.000056772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000024699 0.000037476 -0.000028903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000003663 -0.000053846 -0.000045708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000066078 -0.000026977 0.000051651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000037843 -0.000007021 -0.000037904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000048074 0.000134571 0.000010818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000040813 -0.000053672 0.000003359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000012262 -0.000042228 -0.000019254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000011869 -0.000030786 0.000066666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000041232 0.000048555 0.000015972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000091647 -0.000039287 0.000010441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000019346 -0.000026378 0.000004741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000135721 -0.000024302 -0.000026285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000045446 0.000027189 -0.000007357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000014647 0.000021831 -0.000001414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005877 -0.000001331 0.000020932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000023773 -0.000006311 0.000003040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000012517 -0.000026833 0.000009642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000014837 -0.000026027 -0.000016499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000021005 0.000019923 0.000002362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005388 0.000010208 -0.000000720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000008961 -0.000004849 0.000012934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003797 -0.000008489 -0.000010822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006085 0.000013634 -0.000005426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004302 0.000015071 -0.000021645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004583 0.000001501 0.000002825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000016618 0.000008405 -0.000001787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000025770 0.000024836 0.000004328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000009927 0.000014653 0.000031586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000012642 -0.000002213 0.000004390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000012646 -0.000008532 -0.000000640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000007575 -0.000017737 0.000008044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000008802 -0.000017101 -0.000002751</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.53728864"
                        y3="-2.17309858"
                        z3="-0.02698804"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.66927166"
                        y3="1.2236089"
                        z3="0.01694853"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.71870721"
                        y3="0.12320366"
                        z3="0.35321177"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.44906645"
                        y3="-1.22224952"
                        z3="-0.34635631"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.2369728"
                        y3="0.6403237"
                        z3="0.03863028"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.11339371"
                        y3="-1.78147479"
                        z3="0.17725572"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.0188213"
                        y3="-0.76541411"
                        z3="0.08222352"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.82418388"
                        y3="2.35738942"
                        z3="1.07191265"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.95865536"
                        y3="1.81730123"
                        z3="-1.39685622"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.8775213"
                        y3="1.51150148"
                        z3="-0.03000284"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.349906"
                        y3="-1.23747438"
                        z3="0.05925096"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.21027083"
                        y3="1.04785899"
                        z3="-0.04479189"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.4447112"
                        y3="-0.34746552"
                        z3="0.0012032"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.87817034"
                        y3="-0.06131774"
                        z3="-0.07070734"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.7255084"
                        y3="0.50147914"
                        z3="0.0796803"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.73263398"
                        y3="-0.07023292"
                        z3="1.44428639"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.34552792"
                        y3="-1.04054986"
                        z3="-1.44461193"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.83374853"
                        y3="-2.70422873"
                        z3="-0.36923014"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.27707554"
                        y3="-2.07626791"
                        z3="1.23420684"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.19312544"
                        y3="3.23318144"
                        z3="0.83643847"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.87500564"
                        y3="2.70344642"
                        z3="1.10306354"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.5489106"
                        y3="1.99778452"
                        z3="2.07986532"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.91094068"
                        y3="1.03861235"
                        z3="-2.17915666"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.96561246"
                        y3="2.27651713"
                        z3="-1.42380345"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.21960286"
                        y3="2.5967821"
                        z3="-1.65736351"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.71052251"
                        y3="2.59417868"
                        z3="-0.07151977"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.55743082"
                        y3="-2.31298268"
                        z3="0.08758204"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.37403315"
                        y3="-3.12163078"
                        z3="-0.38436104"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.4696591"
                        y3="-1.83055788"
                        z3="-0.28556902"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.03432329"
                        y3="1.76570375"
                        z3="-0.09472075"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.75248083"
                        y3="-0.72903363"
                        z3="-0.06824876"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.91935076"
                        y3="0.60966968"
                        z3="0.81000013"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.87674533"
                        y3="0.54693572"
                        z3="-0.99684051"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.14519999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H19NO/c1-13(2)8-10(14)6-9-7-11(15-3)4-5-12(9)13/h4-5,7,10H,6,8,14H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,15,13,11,7,12,4,8,5,14,6,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,9.3,11.3,12.3/rA:34ONCCCC3CC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s6s7;s3;s3;s6;s8;s11;s1s12s13;s1;s4;s4;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s2;s2;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211475</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H19NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.71707"
                        y3="-0.9496"
                        z3="-0.01203"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.53729"
                        y3="-2.1731"
                        z3="-0.02699"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.66927"
                        y3="1.22361"
                        z3="0.01695"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.71871"
                        y3="0.1232"
                        z3="0.35321"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.44907"
                        y3="-1.22225"
                        z3="-0.34636"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.23697"
                        y3="0.64032"
                        z3="0.03863"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.11339"
                        y3="-1.78148"
                        z3="0.17726"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.01882"
                        y3="-0.76541"
                        z3="0.08222"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.82418"
                        y3="2.35739"
                        z3="1.07191"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.95866"
                        y3="1.8173"
                        z3="-1.39686"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.87752"
                        y3="1.5115"
                        z3="-0.0300"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.34991"
                        y3="-1.23747"
                        z3="0.05925"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.21027"
                        y3="1.04786"
                        z3="-0.04479"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.44471"
                        y3="-0.34747"
                        z3="0.0012"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.87817"
                        y3="-0.06132"
                        z3="-0.07071"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.72551"
                        y3="0.50148"
                        z3="0.07968"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.73263"
                        y3="-0.07023"
                        z3="1.44429"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.34553"
                        y3="-1.04055"
                        z3="-1.44461"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.83375"
                        y3="-2.70423"
                        z3="-0.36923"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.27708"
                        y3="-2.07627"
                        z3="1.23421"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.19312"
                        y3="3.23318"
                        z3="0.83644"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.87501"
                        y3="2.70345"
                        z3="1.10306"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.54891"
                        y3="1.99779"
                        z3="2.07986"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.91094"
                        y3="1.03861"
                        z3="-2.17916"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.96561"
                        y3="2.27652"
                        z3="-1.4238"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.2196"
                        y3="2.59678"
                        z3="-1.65736"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.71052"
                        y3="2.59418"
                        z3="-0.07152"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.55743"
                        y3="-2.31298"
                        z3="0.08758"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.37403"
                        y3="-3.12163"
                        z3="-0.38436"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.46966"
                        y3="-1.83056"
                        z3="-0.28557"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.03432"
                        y3="1.7657"
                        z3="-0.09472"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.75248"
                        y3="-0.72903"
                        z3="-0.06825"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.91935"
                        y3="0.60967"
                        z3="0.8100"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.87675"
                        y3="0.54694"
                        z3="-0.99684"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
               </bondArray>
               <formula concise="C13H19NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.14519999999993</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H19NO/c1-13(2)8-10(14)6-9-7-11(15-3)4-5-12(9)13/h4-5,7,10H,6,8,14H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,15,13,11,7,12,4,8,5,14,6,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,9.3,11.3,12.3/rA:34ONCCCC3CC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s6s7;s3;s3;s6;s8;s11;s1s12s13;s1;s4;s4;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s2;s2;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16248.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000211475-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000211475</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000135 0.000036 0.009946 0.002180</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.398691e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1008.9575817316</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">436</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.71707"
                                 y3="-0.949597"
                                 z3="-0.012029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.537289"
                                 y3="-2.173099"
                                 z3="-0.026988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.669272"
                                 y3="1.223609"
                                 z3="0.016949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.718707"
                                 y3="0.123204"
                                 z3="0.353212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.449066"
                                 y3="-1.22225"
                                 z3="-0.346356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.236973"
                                 y3="0.640324"
                                 z3="0.03863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.113394"
                                 y3="-1.781475"
                                 z3="0.177256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.018821"
                                 y3="-0.765414"
                                 z3="0.082224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.824184"
                                 y3="2.357389"
                                 z3="1.071913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.958655"
                                 y3="1.817301"
                                 z3="-1.396856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.877521"
                                 y3="1.511501"
                                 z3="-0.030003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.349906"
                                 y3="-1.237474"
                                 z3="0.059251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.210271"
                                 y3="1.047859"
                                 z3="-0.044792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.444711"
                                 y3="-0.347466"
                                 z3="0.001203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.87817"
                                 y3="-0.061318"
                                 z3="-0.070707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.725508"
                                 y3="0.501479"
                                 z3="0.07968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.732634"
                                 y3="-0.070233"
                                 z3="1.444286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.345528"
                                 y3="-1.04055"
                                 z3="-1.444612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.833749"
                                 y3="-2.704229"
                                 z3="-0.36923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.277076"
                                 y3="-2.076268"
                                 z3="1.234207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.193125"
                                 y3="3.233181"
                                 z3="0.836438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.875006"
                                 y3="2.703446"
                                 z3="1.103064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.548911"
                                 y3="1.997785"
                                 z3="2.079865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.910941"
                                 y3="1.038612"
                                 z3="-2.179157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.965612"
                                 y3="2.276517"
                                 z3="-1.423803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.219603"
                                 y3="2.596782"
                                 z3="-1.657364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.710523"
                                 y3="2.594179"
                                 z3="-0.07152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.557431"
                                 y3="-2.312983"
                                 z3="0.087582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.374033"
                                 y3="-3.121631"
                                 z3="-0.384361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.469659"
                                 y3="-1.830558"
                                 z3="-0.285569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.034323"
                                 y3="1.765704"
                                 z3="-0.094721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.752481"
                                 y3="-0.729034"
                                 z3="-0.068249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.919351"
                                 y3="0.60967"
                                 z3="0.8100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.876745"
                                 y3="0.546936"
                                 z3="-0.996841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                        </bondArray>
                        <formula concise="C13H19NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.14519999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H19NO/c1-13(2)8-10(14)6-9-7-11(15-3)4-5-12(9)13/h4-5,7,10H,6,8,14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,15,13,11,7,12,4,8,5,14,6,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,9.3,11.3,12.3/rA:34ONCCCC3CC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s6s7;s3;s3;s6;s8;s11;s1s12s13;s1;s4;s4;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s2;s2;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 7.356827 0.000000 5.808300 3.876731 0.000000 6.534794 2.467314 1.557330 0.000000 6.181209 1.479979 2.592739 1.540243 0.000000 4.262027 4.337250 1.546665 2.554482 2.917319 0.000000 4.905225 2.463808 3.060266 2.497157 1.539780 2.579233 0.000000 3.704032 3.826150 2.609623 2.890871 2.546143 1.429486 1.524245 0.000000 6.543438 4.966652 1.556407 2.511630 3.900741 2.556409 4.293696 3.758730 0.000000 6.464312 4.504655 1.560467 2.551545 3.253141 2.531814 4.017895 3.573305 2.530731 0.000000 3.757707 5.750377 2.563443 3.873897 4.317367 1.416247 3.853620 2.436042 3.037920 3.163178 0.000000 2.385670 4.976696 3.895402 4.300171 3.820594 2.458604 2.525413 1.412500 4.901364 4.732703 2.790695 0.000000 2.502268 6.588576 3.884013 5.030727 5.191701 2.482347 4.370490 2.847200 4.386197 4.449726 1.411172 2.444136 0.000000 1.407705 6.254443 4.403792 5.196761 4.983482 2.858069 3.840246 2.462963 5.165861 5.102001 2.431628 1.412120 1.415630 0.000000 1.463091 8.676490 6.672909 7.610933 7.423755 5.164198 6.238531 4.912475 7.216458 7.213186 4.298908 3.721408 2.889400 2.451280 0.000000 7.583271 2.683314 2.180255 1.109757 2.186790 3.491538 3.470524 3.952850 2.836188 2.652040 4.713815 5.365091 5.962172 6.228842 8.623377 0.000000 6.670294 2.689640 2.200467 1.108176 2.148011 2.951116 2.675005 3.147855 2.618643 3.497702 4.208162 4.466308 5.282025 5.381844 7.760130 1.781798 0.000000 6.230222 2.170857 2.778471 2.173881 1.117990 3.077556 2.167390 2.827910 4.260362 2.884313 4.347658 3.994573 5.203485 5.051449 7.418108 2.570149 3.071986 0.000000 4.890427 2.776393 4.034246 3.474099 2.192267 3.421772 1.108297 2.165569 5.355169 4.771338 4.562444 2.665205 4.842467 4.054609 6.300803 4.340548 3.719212 2.491937 0.000000 5.269154 2.590087 3.539029 2.773469 2.145014 3.145010 1.109432 2.173649 4.470233 4.748360 4.371796 2.997521 4.853617 4.284945 6.606805 3.737985 2.487360 3.064371 1.778169 0.000000 6.505808 5.955541 2.221859 3.497551 4.777788 2.876392 5.058424 4.245752 1.104851 2.752881 2.828865 5.201710 4.139481 5.172282 6.966869 3.801032 3.694876 4.979558 6.069236 5.324990 0.000000 7.618636 5.049389 2.196214 2.691534 4.206344 3.514073 4.906619 4.631343 1.106776 2.806163 4.097076 5.871139 5.469788 6.230694 8.314650 2.572805 2.798213 4.559441 5.964673 5.041453 1.783377 0.000000 6.386990 5.078262 2.206685 2.804248 4.131035 2.780382 4.253516 3.752815 1.105015 3.505432 3.252013 4.790921 4.421309 5.076421 7.083236 3.313193 2.466143 4.721019 5.349622 4.169765 1.788546 1.791822 0.000000 6.350112 4.194273 2.217095 2.811290 2.959769 2.807024 3.760539 3.477404 3.509438 1.104820 3.552183 4.563350 4.641119 5.064275 7.193569 2.946780 3.877377 2.247518 4.294769 4.664259 3.798053 3.804480 4.380679 0.000000 7.553751 4.698616 2.205647 2.802767 3.697172 3.501615 4.739346 4.519768 2.745541 1.107054 4.159038 5.759451 5.495547 6.179605 8.295858 2.447174 3.713145 3.374592 5.519492 5.372421 3.027475 2.564281 3.789515 1.793126 0.000000 6.297196 5.548113 2.211590 3.522544 4.220821 2.769420 4.748289 3.982992 2.805669 1.105284 2.867764 4.924496 4.094336 4.984640 6.838553 3.699618 4.361475 3.813549 5.468902 5.495624 2.573860 3.220512 3.799226 1.782725 1.790438 0.000000 4.647710 6.385361 2.747674 4.248027 4.962224 2.174266 4.747095 3.433505 2.790743 3.079702 1.096268 3.886834 2.154313 3.415549 4.941755 4.907201 4.609999 4.943287 5.526892 5.241045 2.203767 3.774600 3.176348 3.705941 3.929828 2.498058 0.000000 2.555931 5.097928 4.787910 4.928582 4.174927 3.456053 2.724674 2.182274 5.849496 5.623670 3.886230 1.095714 3.426220 2.158236 4.015266 5.985875 5.027448 4.381757 2.465663 3.066792 6.235886 6.770691 5.674617 5.329249 6.618588 5.904451 4.982249 0.000000 7.425638 1.026684 4.684909 3.391522 2.112973 4.916541 2.687363 4.157032 5.877280 5.236553 6.298190 5.105138 6.977421 6.457742 8.806972 3.669577 3.614744 2.552029 2.574392 2.847767 6.828642 6.032660 5.967571 4.761255 5.512463 6.241983 7.032208 5.019560 0.000000 8.238534 1.026407 4.154711 2.700196 2.111049 4.911822 3.388382 4.627770 5.136165 4.565849 6.310864 5.859862 7.277687 7.077451 9.516212 2.474988 3.018012 2.545472 3.740340 3.544387 6.134821 5.002840 5.364910 4.285423 4.519491 5.660921 6.816040 6.057870 1.696180 0.000000 2.801043 7.661908 4.736047 5.999650 6.249700 3.462028 5.464431 3.940954 5.031522 5.160237 2.172695 3.446744 1.094009 2.195981 2.595835 6.879244 6.244758 6.216113 5.917570 5.925788 4.570762 6.101985 5.078260 5.415641 6.166572 4.607432 2.467176 4.341674 8.064550 8.323417 0.000000 2.048098 9.401428 7.674796 8.524375 8.221069 6.144927 6.950406 5.735750 8.260256 8.228647 5.365323 4.433671 3.962972 3.330429 1.100123 9.558678 8.644013 8.220047 6.882617 7.275033 8.047301 9.358815 8.084569 8.143006 9.320730 7.886463 6.038634 4.486828 9.440217 10.283615 3.689553 0.000000 2.133665 8.941986 6.664518 7.667153 7.680277 5.213792 6.520119 5.141567 6.971254 7.323630 4.225553 4.088582 2.874334 2.773825 1.107956 8.676328 7.708272 7.783635 6.743194 6.766825 6.651757 8.076001 6.736307 7.468061 8.363067 6.908202 4.735988 4.512903 9.172204 9.762607 2.389198 1.804870 0.000000 2.134083 8.895795 6.658528 7.726130 7.564434 5.218336 6.533128 5.146462 7.242923 6.963945 4.225986 4.091215 2.875310 2.776839 1.108016 8.669471 8.015151 7.408228 6.601039 7.051829 6.886229 8.315635 7.270498 6.907409 8.042158 6.465572 4.733374 4.513641 9.050351 9.670246 2.386155 1.804798 1.808432 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H19NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.766943"
                                 y3="-0.983465"
                                 z3="-0.000401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.489689"
                                 y3="-2.193354"
                                 z3="-0.019467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.615207"
                                 y3="1.200048"
                                 z3="-0.033169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.665496"
                                 y3="0.103992"
                                 z3="-0.380778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.400831"
                                 y3="-1.246806"
                                 z3="0.310342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.183929"
                                 y3="0.614227"
                                 z3="-0.053879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.064363"
                                 y3="-1.804891"
                                 z3="-0.212456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.069399"
                                 y3="-0.791654"
                                 z3="-0.106367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.764285"
                                 y3="2.341434"
                                 z3="-1.080745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.90847"
                                 y3="1.784428"
                                 z3="1.383712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.931936"
                                 y3="1.482801"
                                 z3="0.02474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.399514"
                                 y3="-1.266372"
                                 z3="-0.082006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.26376"
                                 y3="1.016554"
                                 z3="0.040982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.495762"
                                 y3="-0.378857"
                                 z3="-0.01391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.929481"
                                 y3="-0.097808"
                                 z3="0.068546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.67255"
                                 y3="0.482252"
                                 z3="-0.108158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.675934"
                                 y3="-0.081818"
                                 z3="-1.473216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.30083"
                                 y3="-1.072951"
                                 z3="1.410194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.788367"
                                 y3="-2.731953"
                                 z3="0.328567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.224864"
                                 y3="-2.09201"
                                 z3="-1.272004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.132431"
                                 y3="3.214374"
                                 z3="-0.836957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.814344"
                                 y3="2.689682"
                                 z3="-1.113178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.486127"
                                 y3="1.988337"
                                 z3="-2.090205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.864967"
                                 y3="1.000224"
                                 z3="2.160732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.914659"
                                 y3="2.245345"
                                 z3="1.410319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.168892"
                                 y3="2.560681"
                                 z3="1.652242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.766809"
                                 y3="2.565477"
                                 z3="0.073212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.605134"
                                 y3="-2.342048"
                                 z3="-0.1171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.329461"
                                 y3="-3.144657"
                                 z3="0.331859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.422326"
                                 y3="-1.850863"
                                 z3="0.238215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.088966"
                                 y3="1.732478"
                                 z3="0.098808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.802551"
                                 y3="-0.767139"
                                 z3="0.064509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.975018"
                                 y3="0.579216"
                                 z3="-0.807314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.925921"
                                 y3="0.503986"
                                 z3="0.998885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                        </bondArray>
                        <formula concise="C13H19NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.14519999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H19NO/c1-13(2)8-10(14)6-9-7-11(15-3)4-5-12(9)13/h4-5,7,10H,6,8,14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,15,13,11,7,12,4,8,5,14,6,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,9.3,11.3,12.3/rA:34ONCCCC3CC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s6s7;s3;s3;s6;s8;s11;s1s12s13;s1;s4;s4;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s2;s2;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0624561 0.3650484 0.2919107</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8256 NPrTT= 41413 LenC2= 7679 LenP2D= 25678.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 188 RedAO= T EigKep= 4.28D-04 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 185 185 185 185 185 MxSgAt= 34 MxSgA2= 34.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-635.584288050461</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.675436445261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091148394799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.870858252196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.195421806936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.872221812559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001363560363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.891160732558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018938919999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.891933775459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000773042901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.891948056935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014281477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.891955740433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007683497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.892009884500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054144067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.892010039116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000154617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.892010138081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.892010237645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.892010248925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.892010249131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.892010249159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.892010249137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-635.892010249</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.325744666073e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.497188746437e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.219764687849e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=161327023.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      127222 IEndB=      127222 NGot=   939524096 MDV=   781572614</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572614 LenY=   781536829</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  17766 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523564 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=161209716.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 7.39D-15 1.00D-09 XBig12= 2.92D+02 9.44D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 7.39D-15 1.00D-09 XBig12= 8.27D+01 1.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 7.39D-15 1.00D-09 XBig12= 3.26D-01 6.38D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 7.39D-15 1.00D-09 XBig12= 1.09D-04 1.23D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 7.39D-15 1.00D-09 XBig12= 8.28D-09 5.79D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 7.39D-15 1.00D-09 XBig12= 4.35D-13 3.93D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.39D-15 1.00D-09 XBig12= 6.24D-16 2.66D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.44D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 466 with 105 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 149.83 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">200.582 1.094 152.100 -1.665 1.643 96.823</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">320.772 6.411 284.982 -5.778 6.845 158.432</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2064.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T17:00:50.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-18.78389 -13.96716 -9.95310 -9.94547 -9.92105 -9.91260 -9.90538 -9.89657 -9.89622 -9.89528 -9.88832 -9.88790 -9.88210 -9.87762 -9.87718 -0.95874 -0.80277 -0.77348 -0.73199 -0.69726 -0.67127 -0.64786 -0.62074 -0.60972 -0.60416 -0.54506 -0.53177 -0.51300 -0.47382 -0.46433 -0.43576 -0.42637 -0.42454 -0.40606 -0.40295 -0.38800 -0.37789 -0.37123 -0.36362 -0.35963 -0.35501 -0.34471 -0.33963 -0.32933 -0.31691 -0.30675 -0.30393 -0.29867 -0.27834 -0.27461 -0.26658 -0.26083 -0.25528 -0.20906 -0.18014 -0.17176</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="132">-0.02910 -0.01422 0.04978 0.06908 0.08368 0.09561 0.10215 0.10381 0.11168 0.11756 0.12063 0.12938 0.13529 0.14679 0.15040 0.15496 0.16431 0.16740 0.16890 0.17247 0.17452 0.17970 0.19477 0.19697 0.19921 0.20455 0.20574 0.21671 0.23459 0.23577 0.23881 0.24820 0.25068 0.26343 0.26931 0.27639 0.28320 0.29758 0.30079 0.30695 0.31654 0.32408 0.32994 0.33799 0.34604 0.36498 0.37551 0.38623 0.39346 0.40156 0.40586 0.40753 0.41108 0.41955 0.43094 0.43438 0.43868 0.44768 0.46121 0.46393 0.46852 0.50001 0.50459 0.51767 0.52409 0.52994 0.55075 0.57151 0.58043 0.59247 0.62951 0.63592 0.64074 0.65121 0.71007 0.74126 0.74835 0.77460 0.78269 0.80126 0.81979 0.83210 0.84653 0.87576 0.88571 0.91429 0.95215 0.95735 0.96851 0.98008 0.99013 1.01518 1.03635 1.04829 1.05769 1.07136 1.08187 1.09179 1.10536 1.11661 1.12462 1.14572 1.15382 1.15761 1.19699 1.20945 1.25000 1.26894 1.28867 1.30638 1.35273 1.37449 1.39250 1.48409 1.49905 1.54242 1.79720 22.33448 22.51807 22.53902 22.58309 22.60426 22.60993 22.64551 22.67971 22.69743 22.72377 22.74730 22.75539 22.81751 31.51143 41.56774</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.269191 -0.601570 0.168867 -0.468675 -0.102281 0.339125 -0.590508 0.321612 -0.738607 -0.740439 -0.406848 -0.568827 -0.417117 0.321690 -0.536019 0.184625 0.224623 0.209257 0.209364 0.244615 0.206853 0.210146 0.226811 0.223639 0.208651 0.220054 0.223691 0.257307 0.262162 0.259630 0.237844 0.242424 0.218956 0.218136</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.269191 -0.079778 0.168867 -0.059426 0.106977 0.339125 -0.136530 0.321612 -0.094797 -0.088095 -0.183157 -0.311520 -0.179273 0.321690 0.143497</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.23242783e-02 4.57125639e-01 5.00048612e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.00581721e+02 1.09435765e+00 1.52100160e+02 -1.66472968e+00 1.64344112e+00 9.68225464e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-13.9270 -10.0861 0.0006 0.0008 0.0010 15.0208 57.7379 67.3249 103.9227</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                     </module>
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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                            dictRef="cc:rotconst"
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                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-635.599547</scalar>
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                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-635.584379</scalar>
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                             units="nonsi:hartree">-635.583435</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-635.640371</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">60.470</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">119.832</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
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                     </list>
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                  </module>
               </property>
               <property>
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               </property>
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               <property dictRef="cc:multipole">
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                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.14519999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H19NO/c1-13(2)8-10(14)6-9-7-11(15-3)4-5-12(9)13/h4-5,7,10H,6,8,14H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,15,13,11,7,12,4,8,5,14,6,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,9.3,11.3,12.3/rA:34ONCCCC3CC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s6s7;s3;s3;s6;s8;s11;s1s12s13;s1;s4;s4;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s2;s2;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
